REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3n4w_1_A DATA FIRST_RESID 470 DATA SEQUENCE EYGYIVTDQK PLSLAAGVKL LEILAEHVHM SSGSFINIAV VGPALTFRIR DATA SEQUENCE HNEQNLSLAD VTQQAGLVKS ELEAQTGLQI LQTGVGQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 470 E HA 0.000 nan 4.350 nan 0.000 0.291 470 E C 0.000 176.655 176.600 0.092 0.000 1.382 470 E CA 0.000 56.421 56.400 0.035 0.000 0.976 470 E CB 0.000 29.680 29.700 -0.034 0.000 0.812 471 Y N -1.392 118.892 120.300 -0.027 0.000 2.553 471 Y HA 0.822 5.376 4.550 0.007 0.000 0.347 471 Y C 0.002 175.793 175.900 -0.181 0.000 1.019 471 Y CA -1.073 56.969 58.100 -0.097 0.000 1.032 471 Y CB 1.339 39.752 38.460 -0.080 0.000 1.284 471 Y HN 0.500 nan 8.280 nan 0.000 0.466 472 G N 1.175 109.723 108.800 -0.420 0.000 2.425 472 G HA2 0.500 4.462 3.960 0.003 0.000 0.302 472 G HA3 0.500 4.462 3.960 0.003 0.000 0.302 472 G C -1.795 172.684 174.900 -0.701 0.000 1.159 472 G CA -0.675 43.974 45.100 -0.751 0.000 0.865 472 G HN 0.940 nan 8.290 nan 0.000 0.515 473 Y N -1.379 118.703 120.300 -0.364 0.000 2.597 473 Y HA 0.744 5.295 4.550 0.001 0.000 0.340 473 Y C -1.127 174.827 175.900 0.090 0.000 1.097 473 Y CA -1.894 56.162 58.100 -0.072 0.000 1.037 473 Y CB 1.399 39.914 38.460 0.093 0.000 1.305 473 Y HN 0.428 nan 8.280 nan 0.000 0.463 474 I N 3.252 124.035 120.570 0.355 0.000 2.439 474 I HA 0.448 4.619 4.170 0.003 0.000 0.285 474 I C -1.103 175.165 176.117 0.252 0.000 1.021 474 I CA -1.158 60.292 61.300 0.249 0.000 1.091 474 I CB 2.010 40.119 38.000 0.181 0.000 1.242 474 I HN 0.486 nan 8.210 nan 0.000 0.439 475 V N 5.001 125.061 119.914 0.242 0.000 2.407 475 V HA 0.405 4.526 4.120 0.003 0.000 0.278 475 V C 0.644 176.793 176.094 0.092 0.000 1.037 475 V CA -0.334 62.057 62.300 0.152 0.000 0.900 475 V CB 1.421 33.326 31.823 0.137 0.000 0.983 475 V HN 0.881 nan 8.190 nan 0.000 0.459 476 T N 0.066 114.657 114.554 0.063 0.000 2.889 476 T HA 0.361 4.713 4.350 0.003 0.000 0.278 476 T C 0.356 175.073 174.700 0.027 0.000 0.995 476 T CA -0.309 61.815 62.100 0.039 0.000 0.966 476 T CB 1.605 70.490 68.868 0.029 0.000 1.237 476 T HN 0.696 nan 8.240 nan 0.000 0.591 477 D N -0.916 119.495 120.400 0.018 0.000 2.395 477 D HA 0.085 4.727 4.640 0.003 0.000 0.226 477 D C 0.248 176.553 176.300 0.008 0.000 1.146 477 D CA -0.254 53.753 54.000 0.013 0.000 0.830 477 D CB -0.167 40.639 40.800 0.010 0.000 0.958 477 D HN 0.679 nan 8.370 nan 0.000 0.501 478 Q N 0.782 120.587 119.800 0.009 0.000 2.357 478 Q HA 0.289 4.631 4.340 0.003 0.000 0.266 478 Q C -1.217 174.785 176.000 0.004 0.000 1.021 478 Q CA -0.724 55.082 55.803 0.005 0.000 0.784 478 Q CB 1.119 29.859 28.738 0.004 0.000 1.243 478 Q HN -0.033 nan 8.270 nan 0.000 0.465 479 K N 5.289 125.690 120.400 0.001 0.000 2.502 479 K HA 0.476 4.798 4.320 0.003 0.000 0.254 479 K C -2.403 174.195 176.600 -0.003 0.000 0.947 479 K CA -1.700 54.587 56.287 -0.001 0.000 0.834 479 K CB 1.243 33.742 32.500 -0.003 0.000 1.112 479 K HN 0.557 nan 8.250 nan 0.000 0.427 480 P HA 0.137 nan 4.420 nan 0.000 0.279 480 P C -0.880 176.418 177.300 -0.002 0.000 1.239 480 P CA -0.787 62.311 63.100 -0.004 0.000 0.789 480 P CB 0.800 32.496 31.700 -0.006 0.000 0.933 481 L N 1.906 123.129 121.223 0.000 0.000 2.367 481 L HA 0.221 4.563 4.340 0.003 0.000 0.275 481 L C 0.582 177.452 176.870 0.000 0.000 1.129 481 L CA 0.161 55.003 54.840 0.003 0.000 0.839 481 L CB 0.516 42.581 42.059 0.010 0.000 1.133 481 L HN 0.545 nan 8.230 nan 0.000 0.453 482 S N 3.890 119.589 115.700 -0.002 0.000 2.576 482 S HA 0.085 4.557 4.470 0.003 0.000 0.276 482 S C 1.132 175.730 174.600 -0.004 0.000 1.339 482 S CA -0.367 57.831 58.200 -0.004 0.000 1.039 482 S CB 0.529 63.726 63.200 -0.005 0.000 0.902 482 S HN 0.772 nan 8.310 nan 0.000 0.516 483 L N 5.415 126.636 121.223 -0.004 0.000 2.046 483 L HA 0.062 4.403 4.340 0.003 0.000 0.208 483 L C 2.515 179.379 176.870 -0.010 0.000 1.077 483 L CA 2.540 57.377 54.840 -0.004 0.000 0.747 483 L CB -1.299 40.759 42.059 -0.002 0.000 0.896 483 L HN 0.910 nan 8.230 nan 0.000 0.432 484 A N -0.665 122.149 122.820 -0.010 0.000 1.933 484 A HA -0.105 4.217 4.320 0.003 0.000 0.218 484 A C 2.436 180.008 177.584 -0.020 0.000 1.175 484 A CA 1.747 53.776 52.037 -0.014 0.000 0.628 484 A CB -1.085 17.909 19.000 -0.010 0.000 0.814 484 A HN 0.560 nan 8.150 nan 0.000 0.444 485 A N -0.493 122.317 122.820 -0.017 0.000 1.898 485 A HA 0.177 4.498 4.320 0.003 0.000 0.216 485 A C 2.414 179.980 177.584 -0.030 0.000 1.181 485 A CA 1.779 53.804 52.037 -0.021 0.000 0.620 485 A CB -1.376 17.616 19.000 -0.013 0.000 0.819 485 A HN 0.717 nan 8.150 nan 0.000 0.442 486 G N 0.002 108.786 108.800 -0.025 0.000 2.440 486 G HA2 -0.199 3.762 3.960 0.003 0.000 0.218 486 G HA3 -0.199 3.762 3.960 0.003 0.000 0.218 486 G C 1.590 176.442 174.900 -0.081 0.000 1.154 486 G CA 2.056 47.135 45.100 -0.035 0.000 0.767 486 G HN 1.077 nan 8.290 nan 0.000 0.552 487 V N -1.598 118.274 119.914 -0.071 0.000 2.871 487 V HA 0.148 4.269 4.120 0.003 0.000 0.256 487 V C 2.325 178.359 176.094 -0.099 0.000 1.082 487 V CA 1.839 64.079 62.300 -0.100 0.000 1.105 487 V CB -0.338 31.448 31.823 -0.062 0.000 0.713 487 V HN 0.270 nan 8.190 nan 0.000 0.473 488 K N 0.536 120.894 120.400 -0.070 0.000 2.057 488 K HA -0.027 4.295 4.320 0.003 0.000 0.207 488 K C 2.153 178.702 176.600 -0.085 0.000 1.049 488 K CA 1.907 58.157 56.287 -0.062 0.000 0.931 488 K CB -0.429 32.047 32.500 -0.040 0.000 0.714 488 K HN 0.470 nan 8.250 nan 0.000 0.440 489 L N 0.986 122.148 121.223 -0.101 0.000 2.012 489 L HA -0.228 4.114 4.340 0.003 0.000 0.210 489 L C 2.379 179.123 176.870 -0.210 0.000 1.073 489 L CA 1.236 56.001 54.840 -0.125 0.000 0.748 489 L CB -0.538 41.456 42.059 -0.110 0.000 0.891 489 L HN 0.185 nan 8.230 nan 0.000 0.431 490 L N -0.650 120.376 121.223 -0.329 0.000 2.083 490 L HA -0.218 4.124 4.340 0.003 0.000 0.209 490 L C 2.600 179.328 176.870 -0.236 0.000 1.083 490 L CA 0.973 55.470 54.840 -0.571 0.000 0.752 490 L CB -0.448 41.126 42.059 -0.809 0.000 0.899 490 L HN 0.258 nan 8.230 nan 0.000 0.433 491 E N 0.840 120.966 120.200 -0.122 0.000 2.051 491 E HA -0.192 4.159 4.350 0.003 0.000 0.192 491 E C 2.064 178.652 176.600 -0.020 0.000 0.991 491 E CA 1.372 57.752 56.400 -0.034 0.000 0.799 491 E CB -0.150 29.532 29.700 -0.030 0.000 0.748 491 E HN 0.390 nan 8.360 nan 0.000 0.449 492 I N -0.087 120.458 120.570 -0.041 0.000 2.252 492 I HA -0.220 3.951 4.170 0.003 0.000 0.245 492 I C 2.230 178.348 176.117 0.001 0.000 1.102 492 I CA 0.573 61.859 61.300 -0.024 0.000 1.385 492 I CB -0.255 37.721 38.000 -0.039 0.000 1.064 492 I HN 0.193 nan 8.210 nan 0.000 0.414 493 L N 1.168 122.383 121.223 -0.014 0.000 2.017 493 L HA -0.158 4.184 4.340 0.003 0.000 0.208 493 L C 2.559 179.507 176.870 0.130 0.000 1.073 493 L CA 2.178 57.049 54.840 0.051 0.000 0.745 493 L CB -0.867 41.184 42.059 -0.013 0.000 0.894 493 L HN 0.202 nan 8.230 nan 0.000 0.432 494 A N -0.775 122.141 122.820 0.160 0.000 1.908 494 A HA -0.253 4.069 4.320 0.003 0.000 0.218 494 A C 2.159 179.736 177.584 -0.012 0.000 1.181 494 A CA 1.918 54.038 52.037 0.140 0.000 0.627 494 A CB -0.695 18.421 19.000 0.194 0.000 0.818 494 A HN 0.622 nan 8.150 nan 0.000 0.445 495 E N -1.545 118.638 120.200 -0.029 0.000 2.077 495 E HA -0.251 4.100 4.350 0.003 0.000 0.193 495 E C 1.966 178.392 176.600 -0.290 0.000 0.989 495 E CA 1.469 57.797 56.400 -0.121 0.000 0.800 495 E CB -0.292 29.375 29.700 -0.054 0.000 0.746 495 E HN 0.884 nan 8.360 nan 0.000 0.452 496 H N 0.250 119.190 119.070 -0.217 0.000 2.353 496 H HA -0.083 4.474 4.556 0.002 0.000 0.300 496 H C 1.834 177.017 175.328 -0.241 0.000 1.090 496 H CA 1.783 57.706 56.048 -0.208 0.000 1.327 496 H CB 0.094 29.809 29.762 -0.078 0.000 1.383 496 H HN 0.113 nan 8.280 nan 0.000 0.508 497 V N -2.660 117.101 119.914 -0.255 0.000 3.649 497 V HA 0.131 4.253 4.120 0.003 0.000 0.275 497 V C -0.023 176.011 176.094 -0.100 0.000 1.281 497 V CA 0.445 62.636 62.300 -0.182 0.000 1.143 497 V CB -0.772 31.045 31.823 -0.010 0.000 0.892 497 V HN 0.615 nan 8.190 nan 0.000 0.441 498 H N -0.584 118.444 119.070 -0.071 0.000 2.748 498 H HA -0.143 4.415 4.556 0.003 0.000 0.322 498 H C -0.082 175.218 175.328 -0.047 0.000 1.208 498 H CA 1.287 57.303 56.048 -0.053 0.000 1.151 498 H CB -1.174 28.550 29.762 -0.064 0.000 1.505 498 H HN 0.651 nan 8.280 nan 0.000 0.429 499 M N 0.219 119.807 119.600 -0.020 0.000 2.591 499 M HA 0.344 4.826 4.480 0.003 0.000 0.306 499 M C 0.193 176.472 176.300 -0.035 0.000 1.190 499 M CA -0.621 54.653 55.300 -0.043 0.000 0.889 499 M CB 2.235 34.764 32.600 -0.117 0.000 1.728 499 M HN 0.161 nan 8.290 nan 0.000 0.458 500 S N 0.743 116.422 115.700 -0.034 0.000 2.549 500 S HA 0.068 4.540 4.470 0.003 0.000 0.283 500 S C 1.185 175.780 174.600 -0.009 0.000 1.320 500 S CA 0.253 58.446 58.200 -0.012 0.000 1.058 500 S CB 0.626 63.821 63.200 -0.009 0.000 0.882 500 S HN 0.796 nan 8.310 nan 0.000 0.498 501 S N 3.946 119.686 115.700 0.066 0.000 2.442 501 S HA -0.034 4.438 4.470 0.003 0.000 0.236 501 S C 1.931 176.632 174.600 0.168 0.000 1.007 501 S CA 0.923 59.239 58.200 0.194 0.000 0.965 501 S CB -0.912 62.386 63.200 0.163 0.000 0.773 501 S HN 0.935 nan 8.310 nan 0.000 0.504 502 G N 0.890 109.732 108.800 0.069 0.000 2.535 502 G HA2 -0.058 3.904 3.960 0.003 0.000 0.218 502 G HA3 -0.058 3.904 3.960 0.003 0.000 0.218 502 G C 1.321 176.235 174.900 0.024 0.000 1.122 502 G CA 0.712 45.843 45.100 0.052 0.000 0.769 502 G HN 0.598 nan 8.290 nan 0.000 0.549 503 S N -0.026 115.644 115.700 -0.051 0.000 2.562 503 S HA 0.220 4.692 4.470 0.003 0.000 0.221 503 S C 0.186 174.679 174.600 -0.177 0.000 0.975 503 S CA -0.258 57.863 58.200 -0.131 0.000 0.918 503 S CB -0.089 62.988 63.200 -0.205 0.000 0.772 503 S HN 0.254 nan 8.310 nan 0.000 0.531 504 F N 2.648 122.588 119.950 -0.017 0.000 2.444 504 F HA 0.422 4.949 4.527 -0.000 0.000 0.360 504 F C 0.469 176.295 175.800 0.042 0.000 1.106 504 F CA -1.007 56.989 58.000 -0.007 0.000 1.170 504 F CB 0.103 39.026 39.000 -0.129 0.000 1.113 504 F HN 0.057 nan 8.300 nan 0.000 0.521 505 I N -0.581 120.149 120.570 0.266 0.000 3.294 505 I HA 0.592 4.764 4.170 0.003 0.000 0.311 505 I C 0.221 176.455 176.117 0.195 0.000 1.111 505 I CA -1.468 59.937 61.300 0.174 0.000 0.976 505 I CB 1.436 39.494 38.000 0.096 0.000 1.260 505 I HN 0.397 nan 8.210 nan 0.000 0.474 506 N N 0.831 119.606 118.700 0.125 0.000 2.714 506 N HA -0.177 4.565 4.740 0.003 0.000 0.252 506 N C -0.947 174.641 175.510 0.129 0.000 1.014 506 N CA 0.540 53.652 53.050 0.104 0.000 0.735 506 N CB -1.133 37.410 38.487 0.093 0.000 0.924 506 N HN 0.585 nan 8.380 nan 0.000 0.540 507 I N 0.195 120.843 120.570 0.130 0.000 2.519 507 I HA 0.508 4.680 4.170 0.003 0.000 0.287 507 I C 0.821 176.981 176.117 0.071 0.000 1.047 507 I CA -0.059 61.324 61.300 0.138 0.000 1.381 507 I CB 1.320 39.390 38.000 0.116 0.000 1.417 507 I HN 0.341 nan 8.210 nan 0.000 0.540 508 A N 5.214 128.071 122.820 0.061 0.000 2.589 508 A HA 0.711 5.032 4.320 0.003 0.000 0.296 508 A C -0.990 176.605 177.584 0.019 0.000 1.062 508 A CA -0.632 51.415 52.037 0.016 0.000 0.686 508 A CB 1.601 20.587 19.000 -0.025 0.000 1.282 508 A HN 0.538 nan 8.150 nan 0.000 0.404 509 V N -0.504 119.414 119.914 0.006 0.000 2.472 509 V HA 0.892 5.014 4.120 0.003 0.000 0.290 509 V C -0.551 175.532 176.094 -0.018 0.000 1.037 509 V CA -0.672 61.631 62.300 0.005 0.000 0.908 509 V CB 1.134 32.962 31.823 0.008 0.000 0.985 509 V HN 0.917 nan 8.190 nan 0.000 0.454 510 V N 4.863 124.763 119.914 -0.024 0.000 2.488 510 V HA 0.810 4.932 4.120 0.003 0.000 0.293 510 V C 0.983 177.058 176.094 -0.032 0.000 1.027 510 V CA 0.438 62.713 62.300 -0.043 0.000 0.862 510 V CB 0.387 32.161 31.823 -0.082 0.000 1.008 510 V HN 1.731 nan 8.190 nan 0.000 0.428 511 G N 7.208 115.992 108.800 -0.026 0.000 2.622 511 G HA2 -0.218 3.744 3.960 0.003 0.000 0.307 511 G HA3 -0.218 3.744 3.960 0.003 0.000 0.307 511 G C -1.127 173.767 174.900 -0.009 0.000 1.226 511 G CA 0.554 45.642 45.100 -0.020 0.000 0.997 511 G HN 0.629 nan 8.290 nan 0.000 0.551 512 P HA 0.428 nan 4.420 nan 0.000 0.249 512 P C 0.311 177.626 177.300 0.025 0.000 1.229 512 P CA 1.468 64.573 63.100 0.008 0.000 0.788 512 P CB 0.132 31.837 31.700 0.008 0.000 1.072 513 A N 0.461 123.295 122.820 0.023 0.000 2.325 513 A HA 0.593 4.914 4.320 0.003 0.000 0.333 513 A C -0.836 176.790 177.584 0.070 0.000 1.155 513 A CA -0.710 51.361 52.037 0.058 0.000 0.814 513 A CB 0.622 19.640 19.000 0.030 0.000 1.206 513 A HN 0.144 nan 8.150 nan 0.000 0.482 514 L N 2.244 123.544 121.223 0.128 0.000 2.295 514 L HA 0.727 5.069 4.340 0.003 0.000 0.285 514 L C 0.344 177.358 176.870 0.240 0.000 1.035 514 L CA 0.413 55.348 54.840 0.158 0.000 0.806 514 L CB 1.588 43.745 42.059 0.164 0.000 1.214 514 L HN 0.842 nan 8.230 nan 0.000 0.426 515 T N 1.862 116.530 114.554 0.190 0.000 2.887 515 T HA 0.867 5.218 4.350 0.003 0.000 0.288 515 T C -0.594 174.237 174.700 0.220 0.000 1.021 515 T CA -0.537 61.639 62.100 0.127 0.000 1.000 515 T CB 1.476 70.308 68.868 -0.060 0.000 1.034 515 T HN 0.627 nan 8.240 nan 0.000 0.467 516 F N -1.530 118.542 119.950 0.203 0.000 2.773 516 F HA 0.816 5.342 4.527 -0.002 0.000 0.314 516 F C -0.931 175.009 175.800 0.233 0.000 1.160 516 F CA -1.497 56.616 58.000 0.188 0.000 0.920 516 F CB 1.202 40.319 39.000 0.194 0.000 1.323 516 F HN 0.717 nan 8.300 nan 0.000 0.457 517 R N 0.543 121.301 120.500 0.430 0.000 2.960 517 R HA 0.766 5.108 4.340 0.003 0.000 0.249 517 R C -1.620 174.913 176.300 0.389 0.000 1.192 517 R CA -1.295 54.998 56.100 0.323 0.000 1.035 517 R CB 2.083 32.489 30.300 0.176 0.000 1.234 517 R HN 0.520 nan 8.270 nan 0.000 0.493 518 I N 1.568 122.269 120.570 0.219 0.000 2.436 518 I HA 0.358 4.530 4.170 0.003 0.000 0.289 518 I C 0.203 176.342 176.117 0.036 0.000 1.010 518 I CA -0.704 60.650 61.300 0.089 0.000 1.098 518 I CB 1.541 39.571 38.000 0.051 0.000 1.266 518 I HN 0.508 nan 8.210 nan 0.000 0.434 519 R N 4.405 124.898 120.500 -0.013 0.000 2.615 519 R HA 0.211 4.553 4.340 0.003 0.000 0.270 519 R C -0.034 176.279 176.300 0.021 0.000 1.081 519 R CA -0.404 55.668 56.100 -0.046 0.000 1.154 519 R CB 0.549 30.823 30.300 -0.044 0.000 1.063 519 R HN 0.549 nan 8.270 nan 0.000 0.519 520 H N 2.267 121.329 119.070 -0.012 0.000 3.094 520 H HA -0.029 4.530 4.556 0.006 0.000 0.320 520 H C -0.111 175.200 175.328 -0.029 0.000 1.000 520 H CA 0.263 56.301 56.048 -0.017 0.000 1.413 520 H CB 0.311 30.068 29.762 -0.008 0.000 1.405 520 H HN 0.565 nan 8.280 nan 0.000 0.586 521 N N 2.166 120.922 118.700 0.094 0.000 2.357 521 N HA 0.052 4.794 4.740 0.003 0.000 0.284 521 N C -0.125 175.389 175.510 0.006 0.000 1.236 521 N CA -0.743 52.319 53.050 0.021 0.000 0.774 521 N CB 1.557 40.026 38.487 -0.030 0.000 1.534 521 N HN 0.446 nan 8.380 nan 0.000 0.478 522 E N 0.148 120.346 120.200 -0.003 0.000 2.265 522 E HA -0.129 4.223 4.350 0.003 0.000 0.196 522 E C 0.785 177.377 176.600 -0.014 0.000 0.996 522 E CA 1.464 57.860 56.400 -0.007 0.000 0.832 522 E CB 0.014 29.710 29.700 -0.006 0.000 0.756 522 E HN 0.519 nan 8.360 nan 0.000 0.491 523 Q N 0.112 119.903 119.800 -0.016 0.000 2.451 523 Q HA 0.102 4.443 4.340 0.003 0.000 0.206 523 Q C -0.137 175.852 176.000 -0.019 0.000 0.947 523 Q CA 0.116 55.910 55.803 -0.016 0.000 0.937 523 Q CB 0.137 28.866 28.738 -0.015 0.000 1.025 523 Q HN 0.154 nan 8.270 nan 0.000 0.511 524 N N -0.012 118.675 118.700 -0.020 0.000 2.721 524 N HA -0.204 4.537 4.740 0.003 0.000 0.249 524 N C -1.123 174.379 175.510 -0.015 0.000 1.072 524 N CA 0.582 53.618 53.050 -0.023 0.000 0.710 524 N CB -1.638 36.830 38.487 -0.031 0.000 0.993 524 N HN 0.320 nan 8.380 nan 0.000 0.547 525 L N 0.648 121.861 121.223 -0.016 0.000 2.367 525 L HA 0.167 4.509 4.340 0.003 0.000 0.275 525 L C 1.294 178.165 176.870 0.003 0.000 1.129 525 L CA -0.112 54.721 54.840 -0.012 0.000 0.839 525 L CB 0.834 42.873 42.059 -0.033 0.000 1.133 525 L HN 0.255 nan 8.230 nan 0.000 0.453 526 S N 2.953 118.663 115.700 0.018 0.000 2.713 526 S HA 0.364 4.836 4.470 0.003 0.000 0.283 526 S C 1.067 175.702 174.600 0.058 0.000 1.161 526 S CA -0.884 57.337 58.200 0.036 0.000 0.999 526 S CB 1.320 64.537 63.200 0.027 0.000 1.039 526 S HN 0.643 nan 8.310 nan 0.000 0.548 527 L N 0.857 122.124 121.223 0.072 0.000 2.042 527 L HA -0.133 4.209 4.340 0.003 0.000 0.210 527 L C 2.999 179.911 176.870 0.071 0.000 1.076 527 L CA 1.909 56.810 54.840 0.102 0.000 0.749 527 L CB -1.078 41.016 42.059 0.058 0.000 0.893 527 L HN 0.994 nan 8.230 nan 0.000 0.432 528 A N -0.295 122.543 122.820 0.029 0.000 1.908 528 A HA -0.262 4.060 4.320 0.003 0.000 0.218 528 A C 1.849 179.452 177.584 0.032 0.000 1.181 528 A CA 2.058 54.102 52.037 0.011 0.000 0.627 528 A CB -0.565 18.436 19.000 0.000 0.000 0.818 528 A HN 0.424 nan 8.150 nan 0.000 0.445 529 D N -0.254 120.172 120.400 0.042 0.000 2.104 529 D HA -0.119 4.522 4.640 0.003 0.000 0.194 529 D C 2.073 178.420 176.300 0.078 0.000 0.994 529 D CA 1.665 55.694 54.000 0.048 0.000 0.830 529 D CB -0.525 40.297 40.800 0.037 0.000 0.959 529 D HN 0.239 nan 8.370 nan 0.000 0.452 530 V N 1.230 121.212 119.914 0.112 0.000 2.453 530 V HA -0.189 3.933 4.120 0.003 0.000 0.247 530 V C 2.695 178.907 176.094 0.197 0.000 1.048 530 V CA 2.077 64.480 62.300 0.172 0.000 1.049 530 V CB -0.875 31.085 31.823 0.227 0.000 0.672 530 V HN 0.369 nan 8.190 nan 0.000 0.457 531 T N -1.916 112.743 114.554 0.176 0.000 2.904 531 T HA -0.269 4.082 4.350 0.003 0.000 0.267 531 T C 1.822 176.544 174.700 0.038 0.000 1.059 531 T CA 1.605 63.770 62.100 0.109 0.000 1.137 531 T CB -0.290 68.567 68.868 -0.018 0.000 0.879 531 T HN 0.500 nan 8.240 nan 0.000 0.467 532 Q N 0.262 120.082 119.800 0.034 0.000 2.050 532 Q HA -0.186 4.156 4.340 0.003 0.000 0.202 532 Q C 2.558 178.582 176.000 0.041 0.000 0.980 532 Q CA 1.339 57.156 55.803 0.023 0.000 0.840 532 Q CB -0.125 28.628 28.738 0.026 0.000 0.898 532 Q HN 0.441 nan 8.270 nan 0.000 0.424 533 Q N -0.205 119.641 119.800 0.077 0.000 2.124 533 Q HA -0.126 4.216 4.340 0.003 0.000 0.202 533 Q C 1.993 178.016 176.000 0.037 0.000 0.977 533 Q CA 1.369 57.233 55.803 0.102 0.000 0.850 533 Q CB -0.441 28.416 28.738 0.198 0.000 0.901 533 Q HN 0.492 nan 8.270 nan 0.000 0.429 534 A N 0.762 123.613 122.820 0.051 0.000 1.908 534 A HA -0.124 4.197 4.320 0.003 0.000 0.218 534 A C 2.353 179.926 177.584 -0.017 0.000 1.181 534 A CA 1.927 53.974 52.037 0.016 0.000 0.627 534 A CB -1.096 17.940 19.000 0.060 0.000 0.818 534 A HN 0.455 nan 8.150 nan 0.000 0.445 535 G N -0.409 108.386 108.800 -0.009 0.000 2.402 535 G HA2 -0.124 3.838 3.960 0.003 0.000 0.216 535 G HA3 -0.124 3.838 3.960 0.003 0.000 0.216 535 G C 1.563 176.446 174.900 -0.029 0.000 1.162 535 G CA 0.960 46.050 45.100 -0.017 0.000 0.777 535 G HN 0.429 nan 8.290 nan 0.000 0.539 536 L N 0.619 121.824 121.223 -0.029 0.000 2.046 536 L HA -0.054 4.287 4.340 0.003 0.000 0.208 536 L C 2.464 179.274 176.870 -0.101 0.000 1.077 536 L CA 1.032 55.847 54.840 -0.042 0.000 0.747 536 L CB -0.253 41.803 42.059 -0.006 0.000 0.896 536 L HN 0.273 nan 8.230 nan 0.000 0.432 537 V N -2.763 117.042 119.914 -0.180 0.000 3.170 537 V HA 0.050 4.172 4.120 0.003 0.000 0.354 537 V C 1.869 177.879 176.094 -0.139 0.000 1.350 537 V CA -0.009 62.145 62.300 -0.243 0.000 1.244 537 V CB -0.704 30.812 31.823 -0.512 0.000 1.222 537 V HN 0.457 nan 8.190 nan 0.000 0.478 538 K N 0.601 120.951 120.400 -0.084 0.000 2.113 538 K HA -0.170 4.151 4.320 0.003 0.000 0.208 538 K C 1.924 178.496 176.600 -0.046 0.000 1.047 538 K CA 2.226 58.483 56.287 -0.051 0.000 0.928 538 K CB -0.745 31.738 32.500 -0.028 0.000 0.716 538 K HN 0.432 nan 8.250 nan 0.000 0.446 539 S N 0.934 116.606 115.700 -0.047 0.000 2.383 539 S HA -0.175 4.297 4.470 0.003 0.000 0.229 539 S C 1.891 176.468 174.600 -0.039 0.000 1.030 539 S CA 1.702 59.880 58.200 -0.036 0.000 1.002 539 S CB -0.272 62.910 63.200 -0.029 0.000 0.829 539 S HN 0.461 nan 8.310 nan 0.000 0.467 540 E N 1.443 121.609 120.200 -0.057 0.000 2.072 540 E HA 0.003 4.354 4.350 0.003 0.000 0.190 540 E C 1.891 178.464 176.600 -0.046 0.000 0.982 540 E CA 0.817 57.186 56.400 -0.052 0.000 0.803 540 E CB -0.381 29.276 29.700 -0.073 0.000 0.755 540 E HN 0.449 nan 8.360 nan 0.000 0.453 541 L N 0.407 121.597 121.223 -0.055 0.000 2.042 541 L HA -0.204 4.138 4.340 0.003 0.000 0.210 541 L C 2.402 179.253 176.870 -0.031 0.000 1.076 541 L CA 1.716 56.529 54.840 -0.045 0.000 0.749 541 L CB -0.454 41.577 42.059 -0.047 0.000 0.893 541 L HN 0.204 nan 8.230 nan 0.000 0.432 542 E N 0.044 120.227 120.200 -0.027 0.000 2.072 542 E HA -0.176 4.176 4.350 0.003 0.000 0.191 542 E C 2.344 178.934 176.600 -0.016 0.000 0.985 542 E CA 1.037 57.427 56.400 -0.018 0.000 0.801 542 E CB -0.180 29.511 29.700 -0.014 0.000 0.750 542 E HN 0.488 nan 8.360 nan 0.000 0.452 543 A N 1.304 124.113 122.820 -0.018 0.000 1.933 543 A HA -0.242 4.080 4.320 0.003 0.000 0.218 543 A C 2.005 179.582 177.584 -0.013 0.000 1.175 543 A CA 1.428 53.457 52.037 -0.014 0.000 0.628 543 A CB -0.342 18.650 19.000 -0.014 0.000 0.814 543 A HN 0.184 nan 8.150 nan 0.000 0.444 544 Q N -1.280 118.510 119.800 -0.017 0.000 2.354 544 Q HA -0.036 4.305 4.340 0.003 0.000 0.203 544 Q C 1.824 177.815 176.000 -0.016 0.000 0.933 544 Q CA 1.445 57.239 55.803 -0.016 0.000 0.901 544 Q CB 0.089 28.816 28.738 -0.018 0.000 1.007 544 Q HN 0.869 nan 8.270 nan 0.000 0.495 545 T N -5.320 109.224 114.554 -0.017 0.000 2.969 545 T HA 0.313 4.664 4.350 0.003 0.000 0.250 545 T C 1.431 176.124 174.700 -0.011 0.000 1.021 545 T CA 0.548 62.639 62.100 -0.016 0.000 1.003 545 T CB 0.871 69.727 68.868 -0.020 0.000 1.040 545 T HN 0.312 nan 8.240 nan 0.000 0.492 546 G N 1.591 110.385 108.800 -0.010 0.000 2.179 546 G HA2 -0.215 3.747 3.960 0.003 0.000 0.260 546 G HA3 -0.215 3.747 3.960 0.003 0.000 0.260 546 G C -0.037 174.860 174.900 -0.005 0.000 0.977 546 G CA 0.319 45.415 45.100 -0.007 0.000 0.641 546 G HN 0.646 nan 8.290 nan 0.000 0.533 547 L N 0.468 121.687 121.223 -0.006 0.000 2.439 547 L HA 0.506 4.848 4.340 0.003 0.000 0.261 547 L C 0.599 177.469 176.870 -0.001 0.000 1.153 547 L CA -0.735 54.103 54.840 -0.002 0.000 0.808 547 L CB 0.754 42.812 42.059 -0.002 0.000 1.126 547 L HN 0.032 nan 8.230 nan 0.000 0.460 548 Q N 2.284 122.086 119.800 0.003 0.000 2.241 548 Q HA 0.434 4.776 4.340 0.003 0.000 0.254 548 Q C -0.678 175.329 176.000 0.012 0.000 0.917 548 Q CA -0.630 55.177 55.803 0.005 0.000 0.919 548 Q CB 2.314 31.056 28.738 0.007 0.000 1.237 548 Q HN 0.313 nan 8.270 nan 0.000 0.434 549 I N 4.425 125.001 120.570 0.011 0.000 2.297 549 I HA 0.092 4.263 4.170 0.003 0.000 0.291 549 I C 1.234 177.368 176.117 0.027 0.000 1.033 549 I CA 0.065 61.378 61.300 0.022 0.000 1.253 549 I CB 0.404 38.412 38.000 0.012 0.000 1.396 549 I HN 0.564 nan 8.210 nan 0.000 0.476 550 L N 4.979 126.227 121.223 0.041 0.000 2.298 550 L HA 0.147 4.489 4.340 0.003 0.000 0.209 550 L C 0.429 177.334 176.870 0.059 0.000 1.084 550 L CA 0.555 55.420 54.840 0.043 0.000 0.816 550 L CB 0.059 42.143 42.059 0.041 0.000 0.967 550 L HN 0.603 nan 8.230 nan 0.000 0.460 551 Q N -0.591 119.263 119.800 0.089 0.000 2.391 551 Q HA 0.429 4.770 4.340 0.003 0.000 0.279 551 Q C -1.013 175.054 176.000 0.111 0.000 1.028 551 Q CA -0.505 55.369 55.803 0.119 0.000 0.836 551 Q CB 2.618 31.481 28.738 0.209 0.000 1.414 551 Q HN 0.053 nan 8.270 nan 0.000 0.397 552 T N -1.822 112.739 114.554 0.011 0.000 2.909 552 T HA 0.955 5.306 4.350 0.003 0.000 0.299 552 T C -0.083 174.382 174.700 -0.392 0.000 1.073 552 T CA -0.232 61.772 62.100 -0.160 0.000 0.999 552 T CB 2.092 70.913 68.868 -0.078 0.000 1.098 552 T HN 0.886 nan 8.240 nan 0.000 0.477 553 G N 0.255 108.501 108.800 -0.923 0.000 2.341 553 G HA2 0.526 4.488 3.960 0.003 0.000 0.299 553 G HA3 0.526 4.488 3.960 0.003 0.000 0.299 553 G C -2.038 172.276 174.900 -0.977 0.000 1.274 553 G CA -0.412 44.189 45.100 -0.831 0.000 0.853 553 G HN 1.014 nan 8.290 nan 0.000 0.493 554 V N 0.016 119.652 119.914 -0.463 0.000 2.656 554 V HA 0.889 5.011 4.120 0.003 0.000 0.307 554 V C 0.671 176.646 176.094 -0.198 0.000 1.051 554 V CA 0.295 62.398 62.300 -0.329 0.000 0.893 554 V CB 1.473 33.166 31.823 -0.217 0.000 0.999 554 V HN 1.493 nan 8.190 nan 0.000 0.426 555 G N 2.408 110.866 108.800 -0.570 0.000 2.730 555 G HA2 0.709 4.671 3.960 0.003 0.000 0.289 555 G HA3 0.709 4.671 3.960 0.003 0.000 0.289 555 G C -1.438 173.137 174.900 -0.541 0.000 1.341 555 G CA -0.434 44.286 45.100 -0.634 0.000 0.932 555 G HN 0.622 nan 8.290 nan 0.000 0.481 556 Q N 0.000 119.739 119.800 -0.102 0.000 2.315 556 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 556 Q CA 0.000 55.858 55.803 0.092 0.000 1.022 556 Q CB 0.000 28.756 28.738 0.030 0.000 1.108 556 Q HN 0.000 nan 8.270 nan 0.000 0.481